GENERAL INFO

Title: Fe-ts-10-11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C25H50FeN2O3P2
Calculation type: Geometry optimization TS
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2123.23274107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5445 1.3377 0.1120 2.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1370 -210.7485 -250.9964 -10.0711 15.3171 18.6492

JOB |

Energies

Energy Value Units
SCF Done: -2123.23274107 Eh
Zero-point correction 0.715705 Eh
Thermal correction to Energy 0.777824 Eh
Thermal correction to Enthalpy 0.779005 Eh
Thermal correction to Gibbs Free Energy 0.618860 Eh
Sum of electronic and zero-point Energies -2122.517036 Eh
Sum of electronic and thermal Energies -2122.454918 Eh
Sum of electronic and thermal Enthalpies -2122.453736 Eh
Sum of electronic and thermal Free Energies -2122.613881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5445 1.3377 0.1120 2.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1370 -210.7485 -250.9964 -10.0711 15.3171 18.6492

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